10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate

C56H110ClN3O4 — CID 171586200

About 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate

10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate (PubChem CID 171586200) has the molecular formula C56H110ClN3O4 and a molecular weight of 924.97 g/mol. Its IUPAC name is 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate.

Molecular Properties

• Compound Name: 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate
• PubChem CID: 171586200
• Molecular Formula: C56H110ClN3O4
• Molecular Weight: 924.97 g/mol
• Exact Mass: 923.82
• IUPAC Name: 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate
• SMILES: CCCCC/C=C\CCOC(=O)CCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCCCCCCCCCCC)CCNC
• InChI: InChI=1S/C56H110ClN3O4/c1-4-6-8-10-12-13-14-21-31-39-49-60(52-46-58-3)50-40-32-22-15-16-26-34-42-54-64-56(62)44-36-28-20-18-24-30-38-48-59(51-45-57)47-37-29-23-17-19-27-35-43-55(61)63-53-41-33-25-11-9-7-5-2/h25,33,58H,4-24,26-32,34-54H2,1-3H3/b33-25-
• InChIKey: XBTLGLZQYWPCAL-IVQJCJPDSA-N
• XLogP: 15.94
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.97
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate?

The IUPAC name of 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate (CID 171586200) is 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate.

What is the SMILES notation for 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate?

The canonical SMILES for 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate is CCCCC/C=C\CCOC(=O)CCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCCCCCCCCCCC)CCNC.

What is the InChIKey of 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate?

The InChIKey is XBTLGLZQYWPCAL-IVQJCJPDSA-N. The full InChI is InChI=1S/C56H110ClN3O4/c1-4-6-8-10-12-13-14-21-31-39-49-60(52-46-58-3)50-40-32-22-15-16-26-34-42-54-64-56(62)44-36-28-20-18-24-30-38-48-59(51-45-57)47-37-29-23-17-19-27-35-43-55(61)63-53-41-33-25-11-9-7-5-2/h25,33,58H,4-24,26-32,34-54H2,1-3H3/b33-25-.

What are the key properties of 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate?

10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate has a molecular weight of 924.97 g/mol, XLogP of 15.94, 54 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[dodecyl-[2-(methylamino)ethyl]amino]decyl 10-[2-chloroethyl-[10-[(Z)-non-3-enoxy]-10-oxodecyl]amino]decanoate is sourced from PubChem (CID 171586200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).